USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -0.678 K(o=-0.68,f=-1.5) USER MOD Single : A 16 SER OG : rot 95:sc= 1.26 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.298 -2.407 0.410 1.00 0.00 N ATOM 195 CA GLY A 11 -2.189 -2.379 -0.786 1.00 0.00 C ATOM 196 C GLY A 11 -3.645 -2.574 -0.354 1.00 0.00 C ATOM 197 O GLY A 11 -4.540 -1.918 -0.848 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.080 -1.429 -1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.899 -3.164 -1.485 1.00 0.00 H new ATOM 201 N LYS A 12 -3.889 -3.473 0.559 1.00 0.00 N ATOM 202 CA LYS A 12 -5.287 -3.712 1.014 1.00 0.00 C ATOM 203 C LYS A 12 -5.865 -2.456 1.672 1.00 0.00 C ATOM 204 O LYS A 12 -7.054 -2.357 1.902 1.00 0.00 O ATOM 205 CB LYS A 12 -5.185 -4.850 2.029 1.00 0.00 C ATOM 206 CG LYS A 12 -6.424 -5.741 1.923 1.00 0.00 C ATOM 207 CD LYS A 12 -5.990 -7.192 1.703 1.00 0.00 C ATOM 208 CE LYS A 12 -7.155 -7.987 1.109 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.584 -9.324 0.782 1.00 0.00 N ATOM 0 H LYS A 12 -3.181 -4.052 1.010 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.948 -3.961 0.184 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.285 -5.437 1.844 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.100 -4.445 3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.021 -5.662 2.832 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.054 -5.409 1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.131 -7.229 1.033 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.676 -7.636 2.648 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.977 -8.072 1.819 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.552 -7.499 0.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.325 -9.926 0.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.808 -9.212 0.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.220 -9.768 1.649 1.00 0.00 H new ATOM 223 N PHE A 13 -5.037 -1.494 1.976 1.00 0.00 N ATOM 224 CA PHE A 13 -5.550 -0.247 2.616 1.00 0.00 C ATOM 225 C PHE A 13 -6.348 0.575 1.602 1.00 0.00 C ATOM 226 O PHE A 13 -7.463 0.982 1.860 1.00 0.00 O ATOM 227 CB PHE A 13 -4.302 0.516 3.065 1.00 0.00 C ATOM 228 CG PHE A 13 -4.566 1.171 4.403 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.782 0.380 5.538 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.597 2.568 4.507 1.00 0.00 C ATOM 231 CE1 PHE A 13 -5.028 0.985 6.777 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.843 3.172 5.746 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.058 2.381 6.881 1.00 0.00 C ATOM 0 H PHE A 13 -4.031 -1.516 1.810 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.218 -0.457 3.452 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.454 -0.165 3.142 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.038 1.271 2.324 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.759 -0.697 5.458 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.431 3.179 3.632 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.195 0.375 7.652 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.867 4.249 5.826 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.247 2.847 7.837 1.00 0.00 H new ATOM 243 N LEU A 14 -5.789 0.820 0.447 1.00 0.00 N ATOM 244 CA LEU A 14 -6.522 1.614 -0.581 1.00 0.00 C ATOM 245 C LEU A 14 -7.845 0.928 -0.926 1.00 0.00 C ATOM 246 O LEU A 14 -8.839 1.571 -1.201 1.00 0.00 O ATOM 247 CB LEU A 14 -5.602 1.634 -1.801 1.00 0.00 C ATOM 248 CG LEU A 14 -6.220 2.510 -2.893 1.00 0.00 C ATOM 249 CD1 LEU A 14 -5.178 3.510 -3.397 1.00 0.00 C ATOM 250 CD2 LEU A 14 -6.680 1.628 -4.056 1.00 0.00 C ATOM 0 H LEU A 14 -4.859 0.505 0.171 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.760 2.619 -0.233 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.621 2.019 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.453 0.621 -2.174 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.074 3.049 -2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.619 4.134 -4.175 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.848 4.139 -2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.324 2.970 -3.805 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.120 2.252 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.825 1.089 -4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.423 0.914 -3.700 1.00 0.00 H new ATOM 262 N HIS A 15 -7.863 -0.376 -0.915 1.00 0.00 N ATOM 263 CA HIS A 15 -9.115 -1.111 -1.243 1.00 0.00 C ATOM 264 C HIS A 15 -10.199 -0.803 -0.217 1.00 0.00 C ATOM 265 O HIS A 15 -11.220 -0.219 -0.521 1.00 0.00 O ATOM 266 CB HIS A 15 -8.721 -2.585 -1.177 1.00 0.00 C ATOM 267 CG HIS A 15 -9.771 -3.415 -1.853 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.145 -4.661 -1.378 1.00 0.00 N ATOM 269 CD2 HIS A 15 -10.536 -3.191 -2.967 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.100 -5.135 -2.200 1.00 0.00 C ATOM 271 NE2 HIS A 15 -11.376 -4.277 -3.187 1.00 0.00 N ATOM 0 H HIS A 15 -7.061 -0.966 -0.692 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.518 -0.831 -2.216 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.756 -2.736 -1.661 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.609 -2.896 -0.138 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -9.767 -5.133 -0.557 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.493 -2.304 -3.582 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.584 -6.092 -2.077 1.00 0.00 H new ATOM 279 N SER A 16 -9.975 -1.202 0.992 1.00 0.00 N ATOM 280 CA SER A 16 -10.978 -0.955 2.070 1.00 0.00 C ATOM 281 C SER A 16 -11.413 0.510 2.066 1.00 0.00 C ATOM 282 O SER A 16 -12.466 0.861 2.561 1.00 0.00 O ATOM 283 CB SER A 16 -10.259 -1.301 3.373 1.00 0.00 C ATOM 284 OG SER A 16 -9.360 -2.378 3.141 1.00 0.00 O ATOM 0 H SER A 16 -9.134 -1.695 1.292 1.00 0.00 H new ATOM 0 HA SER A 16 -11.880 -1.551 1.935 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.716 -0.432 3.744 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.983 -1.575 4.140 1.00 0.00 H new ATOM 0 HG SER A 16 -8.464 -2.023 2.961 1.00 0.00 H new ATOM 290 N ALA A 17 -10.611 1.360 1.506 1.00 0.00 N ATOM 291 CA ALA A 17 -10.967 2.806 1.457 1.00 0.00 C ATOM 292 C ALA A 17 -12.013 3.045 0.365 1.00 0.00 C ATOM 293 O ALA A 17 -13.092 3.543 0.620 1.00 0.00 O ATOM 294 CB ALA A 17 -9.659 3.521 1.116 1.00 0.00 C ATOM 0 H ALA A 17 -9.718 1.119 1.076 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.393 3.166 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.835 4.595 1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.919 3.314 1.889 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.289 3.164 0.155 1.00 0.00 H new ATOM 300 N LYS A 18 -11.698 2.690 -0.850 1.00 0.00 N ATOM 301 CA LYS A 18 -12.667 2.889 -1.966 1.00 0.00 C ATOM 302 C LYS A 18 -13.646 1.712 -2.030 1.00 0.00 C ATOM 303 O LYS A 18 -14.423 1.587 -2.957 1.00 0.00 O ATOM 304 CB LYS A 18 -11.799 2.942 -3.224 1.00 0.00 C ATOM 305 CG LYS A 18 -12.494 3.782 -4.295 1.00 0.00 C ATOM 306 CD LYS A 18 -11.446 4.559 -5.094 1.00 0.00 C ATOM 307 CE LYS A 18 -11.994 4.865 -6.490 1.00 0.00 C ATOM 308 NZ LYS A 18 -10.876 5.546 -7.200 1.00 0.00 N ATOM 0 H LYS A 18 -10.809 2.269 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.268 3.790 -1.845 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.825 3.370 -2.988 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.621 1.934 -3.598 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.070 3.138 -4.960 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.198 4.472 -3.831 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.194 5.486 -4.579 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.527 3.978 -5.171 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.292 3.952 -7.006 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.876 5.504 -6.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.175 5.788 -8.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.618 6.415 -6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.053 4.911 -7.241 1.00 0.00 H new ATOM 322 N LYS A 19 -13.616 0.851 -1.049 1.00 0.00 N ATOM 323 CA LYS A 19 -14.544 -0.316 -1.047 1.00 0.00 C ATOM 324 C LYS A 19 -15.200 -0.460 0.331 1.00 0.00 C ATOM 325 O LYS A 19 -15.945 -1.385 0.585 1.00 0.00 O ATOM 326 CB LYS A 19 -13.654 -1.524 -1.357 1.00 0.00 C ATOM 327 CG LYS A 19 -14.508 -2.793 -1.434 1.00 0.00 C ATOM 328 CD LYS A 19 -14.625 -3.243 -2.891 1.00 0.00 C ATOM 329 CE LYS A 19 -15.989 -3.902 -3.111 1.00 0.00 C ATOM 330 NZ LYS A 19 -15.980 -4.344 -4.534 1.00 0.00 N ATOM 0 H LYS A 19 -12.988 0.906 -0.247 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.352 -0.212 -1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.131 -1.369 -2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.893 -1.634 -0.585 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.058 -3.584 -0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.498 -2.603 -1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.510 -2.388 -3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.827 -3.945 -3.132 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.133 -4.746 -2.437 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.801 -3.200 -2.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.884 -4.806 -4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.849 -3.519 -5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.201 -5.016 -4.684 1.00 0.00 H new ATOM 344 N PHE A 20 -14.929 0.451 1.223 1.00 0.00 N ATOM 345 CA PHE A 20 -15.536 0.370 2.581 1.00 0.00 C ATOM 346 C PHE A 20 -15.449 1.734 3.269 1.00 0.00 C ATOM 347 O PHE A 20 -15.410 1.821 4.480 1.00 0.00 O ATOM 348 CB PHE A 20 -14.695 -0.664 3.329 1.00 0.00 C ATOM 349 CG PHE A 20 -15.537 -1.879 3.641 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.444 -1.850 4.707 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.407 -3.037 2.865 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.221 -2.978 4.999 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.184 -4.166 3.155 1.00 0.00 C ATOM 354 CZ PHE A 20 -17.091 -4.137 4.222 1.00 0.00 C ATOM 0 H PHE A 20 -14.313 1.249 1.070 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.589 0.091 2.553 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.834 -0.952 2.725 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.307 -0.232 4.252 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.545 -0.956 5.305 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.707 -3.060 2.043 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.920 -2.955 5.822 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.084 -5.059 2.556 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.690 -5.007 4.446 1.00 0.00 H new